Gaussian 09 GINC-KIMIK2027 CBGUSER 000175560 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,9,10,11,5,6,3,8,4,7,2,1/E:(1,2)(3,4,5)/CRV:9.3,11.3/rA:37OCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s2;s6s7;s2;s2;s2;s4;s4;s3;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-313.inp" -scrdir="/scratch/" chk=000175560.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000175560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 37 7 9 10 11 4 5 14 15 12 13 16 6 17 18 8 19 20 8 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.3901 0.9706 1.5372 1.543 1.5427 1.5464 1.5406 1.5341 1.0966 1.0977 1.5311 1.5294 1.0975 1.5334 1.0971 1.0947 1.5055 1.0969 1.096 1.3455 1.0853 1.0965 1.0964 1.0955 1.0964 1.0974 1.0964 1.0962 1.0955 1.0961 1.0953 1.0959 1.0939 1.0952 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 7 7 9 9 10 4 4 4 5 5 14 3 3 3 12 12 13 3 3 3 6 6 17 5 5 5 8 8 19 1 1 2 6 6 7 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 37 9 10 11 10 11 11 5 14 15 14 15 15 12 13 16 13 16 16 6 17 18 17 18 18 8 19 20 19 20 20 2 8 8 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 108.6715 109.6357 109.7221 113.5966 109.453 107.144 107.1837 113.4524 108.109 109.447 109.7883 109.2022 106.6126 109.756 112.5487 108.6876 109.6463 108.2737 107.8159 112.8892 109.4645 110.7174 109.8654 106.6855 107.0275 112.8177 108.827 109.1294 108.0523 111.5915 106.1669 116.0524 118.5029 125.4426 125.4824 113.4197 121.0977 111.0046 111.0603 112.2405 107.3944 107.6419 107.273 112.0576 110.4817 112.1652 106.2321 109.045 106.5428 110.8106 111.767 111.4038 107.4281 107.7811 107.4505 111.561 110.563 111.8322 107.6801 108.6438 106.335 111.2041 110.981 110.5668 108.1442 107.992 107.8233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 37 37 9 9 10 10 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 13 13 13 16 16 16 3 3 3 12 12 12 16 16 16 3 3 3 17 17 17 18 18 18 5 5 19 19 20 20 1 1 2 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 2 8 1 8 1 8 1 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 13 16 12 13 16 12 13 16 6 17 18 6 17 18 6 17 18 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 19 20 8 19 20 8 19 20 7 21 7 21 7 21 6 21 6 21 2.5717 -176.9389 59.9941 -120.5337 -179.7717 -0.2996 -59.8328 119.6393 55.9174 175.3236 -64.5959 -64.4804 54.9258 175.0063 179.6168 -60.977 59.1034 -60.8321 -179.0813 62.2094 59.5131 -58.7361 -177.4455 175.3906 57.1414 -61.5679 -57.8566 61.9304 -177.8483 -179.0884 -59.3014 60.9199 63.5117 -176.7014 -56.48 -57.4168 -179.824 60.8246 -179.4314 58.1614 -61.1899 64.8176 -57.5896 -176.941 177.1673 -60.1201 57.6369 -61.7574 60.9552 178.7122 54.7971 177.5097 -64.7333 -52.0541 -171.8562 69.8567 72.0607 -47.7414 -166.0285 -170.5517 69.6462 -48.6409 61.6298 -177.9381 -58.3329 -60.8392 59.5929 179.1981 -178.5129 -58.0809 61.5244 61.1081 -178.9814 -63.5373 -61.3806 58.5299 173.9741 -177.0605 -57.15 58.2942 -116.0948 64.0747 123.5497 -56.2809 7.1941 -172.6365 -0.319 179.4994 -179.7794 0.0391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 203 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39126 LenC2= 7381 LenP2D= 24134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.96D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00151 0.00236 0.00238 0.00273 0.00307 0.00352 0.00381 0.00391 0.00683 0.00957 0.01582 0.02301 0.03260 0.03432 0.03541 0.03650 0.04211 0.04607 0.04755 0.04816 0.04872 0.04926 0.05151 0.05304 0.05371 0.05398 0.05428 0.05449 0.05508 0.05520 0.05531 0.05566 0.05596 0.05670 0.06184 0.08369 0.08719 0.09516 0.10992 0.12149 0.12469 0.13380 0.14580 0.15335 0.15657 0.15872 0.15910 0.15984 0.15998 0.15999 0.16002 0.16007 0.16026 0.16059 0.16069 0.16158 0.16205 0.16554 0.16876 0.17080 0.17221 0.17475 0.21176 0.21977 0.22268 0.23269 0.25478 0.27274 0.27810 0.28384 0.28788 0.28936 0.29144 0.29627 0.29719 0.31259 0.31429 0.32565 0.33702 0.33925 0.33986 0.34004 0.34050 0.34066 0.34084 0.34089 0.34097 0.34099 0.34138 0.34147 0.34169 0.34178 0.34197 0.34220 0.34242 0.34336 0.34399 0.34420 0.34970 0.35458 0.36142 0.44850 0.53336 0.56775 RFO step: Lambda=-7.73547659D-08. 1 2 3 0.00210119 0.00000159 0.00000000 0.00000085 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.69392 1.86684 2.90678 2.95143 2.92524 2.94917 2.93282 2.92019 2.09619 2.09961 2.92587 2.92468 2.10152 2.93735 2.09987 2.09359 2.86277 2.09979 2.08853 2.57001 2.07025 2.08740 2.08899 2.09435 2.08807 2.08913 2.08776 2.08724 2.09198 2.08962 2.09337 2.09092 2.08791 2.09301 2.09078 2.09090 1.92409 1.91167 1.94532 1.91119 1.89263 1.90660 1.89597 2.00429 1.90081 1.90247 1.89118 1.90583 1.85333 1.95967 1.92816 1.87858 1.92558 1.88383 1.88536 1.97255 1.90639 1.92012 1.90688 1.89545 1.85897 1.97283 1.89169 1.91875 1.90659 1.91065 1.85979 2.01055 2.05030 2.22226 2.18402 2.03830 2.06082 1.93389 1.91991 1.96787 1.89445 1.87967 1.86529 1.94462 1.91440 1.94296 1.88515 1.89131 1.88343 1.93061 1.96193 1.92240 1.87737 1.89387 1.87533 1.92717 1.93707 1.95388 1.88086 1.88284 1.87935 1.92918 1.94446 1.94253 1.88039 1.87976 1.88495 -0.12738 3.02712 1.03846 -2.11753 3.13291 -0.02309 -1.05196 2.07523 1.01191 3.10672 -1.09633 -1.11447 0.98034 3.06047 3.10515 -1.08322 0.99691 -1.05461 -3.14107 1.05885 1.05104 -1.03542 -3.11869 3.12133 1.03487 -1.04840 -1.04662 1.05230 -3.14022 -3.14015 -1.04123 1.04943 1.08157 -3.10270 -1.01204 -1.10663 3.01892 0.96420 3.05260 0.89496 -1.15975 1.03770 -1.11993 3.10854 -3.02456 -0.89790 1.13673 -0.89538 1.23128 -3.01727 1.11610 -3.04043 -1.00579 -1.03731 -3.12192 1.06080 1.12177 -0.96284 -3.06331 -3.10505 1.09353 -1.00694 1.08718 -3.10586 -1.00091 -1.09003 1.00012 3.10506 3.13773 -1.05531 1.04964 1.16893 -2.99818 -0.97176 -0.95745 1.15863 -3.09814 -2.97852 -0.86244 1.16398 -2.28202 0.86859 1.89353 -1.23904 -0.13683 3.01378 -0.01153 3.12093 -3.13844 -0.00597 0.00004 0.00004 0.00002 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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0.00026 0.00024 0.00039 0.00031 0.00029 0.00044 0.00038 0.00038 0.00040 0.00029 0.00029 0.00031 0.00028 0.00028 0.00030 -0.00040 -0.00043 -0.00042 -0.00046 -0.00050 -0.00048 -0.00050 -0.00053 -0.00051 -0.00098 -0.00097 -0.00102 -0.00105 -0.00103 -0.00108 -0.00109 -0.00107 -0.00112 -0.00074 -0.00067 -0.00068 -0.00078 -0.00070 -0.00071 -0.00070 -0.00063 -0.00064 -0.00027 -0.00032 -0.00022 -0.00027 -0.00028 -0.00033 -0.00028 -0.00023 -0.00056 -0.00051 0.00013 0.00008 0.00004 0.00010 -0.00001 -0.00003 0.00001 -0.00009 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00003 0.00001 0.00005 -0.00006 -0.00002 -0.00001 0.00006 0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00006 -0.00002 0.00003 -0.00002 -0.00002 -0.00003 -0.00012 0.00001 0.00000 -0.00010 0.00011 0.00011 -0.00004 -0.00004 0.00009 0.00004 0.00004 -0.00010 0.00004 -0.00013 -0.00002 0.00009 0.00007 -0.00005 0.00015 -0.00005 0.00011 -0.00013 -0.00007 -0.00003 0.00004 -0.00013 -0.00002 0.00022 -0.00023 0.00015 0.00003 -0.00002 0.00000 -0.00018 0.00038 -0.00019 -0.00008 -0.00008 -0.00001 0.00006 0.00019 -0.00008 -0.00017 0.00001 0.00018 0.00006 -0.00009 0.00002 -0.00013 0.00012 0.00009 -0.00009 0.00002 -0.00002 0.00008 0.00001 -0.00006 -0.00001 -0.00008 0.00005 -0.00002 0.00003 -0.00009 0.00000 0.00006 0.00003 0.00083 0.00036 0.00101 0.00153 0.00081 0.00133 0.00095 0.00147 0.00017 0.00015 -0.00001 0.00030 0.00028 0.00011 0.00017 0.00015 -0.00002 0.00022 0.00025 0.00011 0.00002 0.00004 -0.00010 0.00015 0.00018 0.00003 -0.00020 -0.00033 -0.00020 -0.00012 -0.00025 -0.00012 -0.00012 -0.00025 -0.00013 0.00069 0.00065 0.00079 0.00069 0.00065 0.00079 0.00078 0.00074 0.00088 -0.00017 -0.00027 -0.00026 -0.00022 -0.00031 -0.00031 -0.00029 -0.00038 -0.00038 0.00051 0.00046 0.00043 0.00043 0.00038 0.00035 0.00046 0.00041 0.00039 -0.00072 -0.00072 -0.00072 -0.00073 -0.00073 -0.00073 -0.00084 -0.00084 -0.00084 -0.00161 -0.00141 -0.00132 -0.00156 -0.00136 -0.00127 -0.00142 -0.00122 -0.00113 0.00160 0.00127 0.00159 0.00126 0.00143 0.00109 -0.00034 0.00001 -0.00087 -0.00053 2.69405 1.86692 2.90682 2.95153 2.92523 2.94914 2.93283 2.92010 2.09618 2.09963 2.92586 2.92468 2.10157 2.93732 2.09988 2.09365 2.86271 2.09978 2.08852 2.57007 2.07026 2.08737 2.08899 2.09433 2.08808 2.08907 2.08776 2.08726 2.09200 2.08965 2.09339 2.09087 2.08789 2.09304 2.09076 2.09089 1.92406 1.91155 1.94533 1.91119 1.89253 1.90671 1.89608 2.00425 1.90078 1.90255 1.89123 1.90587 1.85323 1.95971 1.92803 1.87857 1.92567 1.88390 1.88531 1.97270 1.90634 1.92023 1.90675 1.89538 1.85894 1.97286 1.89156 1.91872 1.90681 1.91042 1.85994 2.01057 2.05027 2.22226 2.18384 2.03868 2.06063 1.93381 1.91983 1.96786 1.89452 1.87986 1.86520 1.94444 1.91441 1.94314 1.88521 1.89122 1.88345 1.93048 1.96205 1.92250 1.87727 1.89389 1.87532 1.92725 1.93708 1.95382 1.88085 1.88277 1.87940 1.92916 1.94449 1.94245 1.88039 1.87982 1.88498 -0.12656 3.02747 1.03947 -2.11600 3.13372 -0.02175 -1.05101 2.07670 1.01209 3.10688 -1.09634 -1.11417 0.98062 3.06059 3.10532 -1.08307 0.99690 -1.05438 -3.14082 1.05896 1.05105 -1.03538 -3.11879 3.12148 1.03504 -1.04837 -1.04682 1.05197 -3.14043 -3.14027 -1.04148 1.04931 1.08145 -3.10295 -1.01216 -1.10594 3.01957 0.96499 3.05330 0.89562 -1.15896 1.03849 -1.11919 3.10942 -3.02473 -0.89817 1.13647 -0.89560 1.23097 -3.01757 1.11581 -3.04081 -1.00617 -1.03680 -3.12146 1.06123 1.12220 -0.96246 -3.06295 -3.10459 1.09394 -1.00656 1.08646 -3.10658 -1.00163 -1.09077 0.99938 3.10433 3.13689 -1.05615 1.04880 1.16732 -2.99958 -0.97308 -0.95901 1.15727 -3.09941 -2.97994 -0.86366 1.16285 -2.28042 0.86986 1.89513 -1.23778 -0.13540 3.01488 -0.01187 3.12093 -3.13931 -0.00650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.008769 0.002101 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.100363e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 37 7 9 10 11 4 5 14 15 12 13 16 6 17 18 8 19 20 8 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 1.4256 0.9879 1.5382 1.5618 1.548 1.5606 1.552 1.5453 1.1093 1.1111 1.5483 1.5477 1.1121 1.5544 1.1112 1.1079 1.5149 1.1112 1.1052 1.36 1.0955 1.1046 1.1054 1.1083 1.105 1.1055 1.1048 1.1045 1.107 1.1058 1.1078 1.1065 1.1049 1.1076 1.1064 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 7 7 7 7 9 9 10 4 4 4 5 5 14 3 3 3 12 12 13 3 3 3 6 6 17 5 5 5 8 8 19 1 1 2 6 6 7 2 2 2 22 22 23 2 2 2 25 25 26 2 2 2 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 37 9 10 11 10 11 11 5 14 15 14 15 15 12 13 16 13 16 16 6 17 18 17 18 18 8 19 20 19 20 20 2 8 8 7 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 110.2424 109.5304 111.4585 109.5034 108.4397 109.2399 108.6313 114.8375 108.9086 109.0034 108.3568 109.196 106.1878 112.2808 110.4757 107.635 110.3277 107.9356 108.023 113.0187 109.2279 110.0148 109.2561 108.6015 106.5111 113.0347 108.3861 109.9361 109.2396 109.4721 106.5582 115.196 117.4733 127.3259 125.1354 116.7861 118.0765 110.8035 110.0028 112.7507 108.5441 107.6969 106.873 111.4182 109.687 111.3236 108.0112 108.364 107.9124 110.6157 112.4102 110.1456 107.5652 108.5109 107.4486 110.4186 110.986 111.9491 107.7652 107.879 107.6787 110.5339 111.4095 111.299 107.7385 107.7023 107.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 37 37 9 9 10 10 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 13 13 13 16 16 16 3 3 3 12 12 12 16 16 16 3 3 3 17 17 17 18 18 18 5 5 19 19 20 20 1 1 2 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 2 8 1 8 1 8 1 8 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 12 13 16 12 13 16 12 13 16 6 17 18 6 17 18 6 17 18 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 8 19 20 8 19 20 8 19 20 7 21 7 21 7 21 6 21 6 -7.2986 173.4411 59.4996 -121.3256 179.5026 -1.3227 -60.273 118.9017 57.9782 178.0022 -62.815 -63.8545 56.1694 175.3523 177.9122 -62.0638 57.119 -60.4246 -179.9699 60.6678 60.2199 -59.3254 -178.6878 178.8389 59.2936 -60.0688 -59.9667 60.2924 -179.9215 -179.9173 -59.6582 60.1278 61.9693 -177.7716 -57.9855 -63.4051 172.9713 55.2449 174.9012 51.2776 -66.4489 59.4561 -64.1675 178.106 -173.2947 -51.446 65.1301 -51.3014 70.5472 -172.8766 63.9476 -174.2038 -57.6276 -59.4335 -178.8726 60.7792 64.2727 -55.1664 -175.5145 -177.9063 62.6545 -57.6936 62.2908 -177.9525 -57.348 -62.4542 57.3024 177.9069 179.7786 -60.4647 60.1398 66.9748 -171.7829 -55.6775 -54.8579 66.3844 -177.5103 -170.6566 -49.4143 66.691 -130.7503 49.7667 108.4913 -70.9917 -7.8399 172.6771 -0.6609 178.8161 -179.8192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,9,10,11,5,6,3,8,4,7,2,1/E:(1,2)(3,4,5)/CRV:9.3,11.3/rA:37OCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s2;s6s7;s2;s2;s2;s4;s4;s3;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.484439 0.000000 3.863154 4.857431 0.000000 5.363329 6.226934 1.540592 0.000000 3.948262 4.908244 1.534113 2.570635 0.000000 2.882755 3.977273 2.556325 3.938155 1.533409 0.000000 1.390106 1.537213 3.684428 5.172769 3.586288 2.535437 0.000000 2.351174 2.563657 3.064841 4.506987 2.531442 1.505455 1.345535 0.000000 2.994203 1.542995 5.021194 6.222087 5.516017 4.878117 2.517532 3.602101 0.000000 3.796793 1.542684 5.228740 6.443788 5.105815 4.358004 2.518614 2.860310 2.519164 0.000000 3.073104 1.546374 6.210846 7.648484 6.121715 4.946622 2.580191 3.656379 2.485719 2.486104 0.000000 6.134802 7.363857 2.512417 1.531084 2.999117 4.397027 6.125646 5.359844 7.489517 7.655023 8.686854 0.000000 5.865904 6.677259 2.553352 1.529417 3.930183 5.109080 5.814334 5.448009 6.310312 7.009621 8.113557 2.501585 0.000000 3.581703 4.091867 1.096584 2.150844 2.166809 2.817742 3.173382 2.742175 4.117641 4.389009 5.544079 3.452729 2.760228 0.000000 3.454074 4.941593 1.097732 2.168993 2.160160 2.754962 3.682317 3.357077 5.002986 5.614478 6.163483 2.784299 2.777068 1.759493 0.000000 5.921961 6.409391 2.159001 1.097458 2.810502 4.244805 5.482959 4.673777 6.473405 6.361225 7.884811 2.145313 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0.000000 2.748967 2.237498 5.678956 6.936642 6.062087 5.156728 2.840017 4.097387 1.108285 3.513355 2.802504 8.194971 6.934609 4.796486 5.609509 7.242031 6.504688 6.977833 5.938407 4.917782 4.631344 1.786819 1.778065 0.000000 4.160736 2.205981 4.773876 5.661433 4.766481 4.332014 2.824008 2.911250 2.778460 1.104957 3.505664 7.063177 6.049694 3.836474 5.452195 5.350798 4.501291 5.857763 4.936127 4.943365 2.349437 2.604339 3.071792 3.827464 0.000000 4.672814 2.184353 6.406525 7.404460 6.303839 5.561205 3.504140 4.047286 2.744914 1.105519 2.747702 8.789986 7.740668 5.464544 6.960206 7.134984 6.098009 7.360909 6.013587 6.048917 3.640781 3.148086 2.483886 3.754485 1.788440 0.000000 4.165322 2.204668 5.632475 6.701978 5.143750 4.323020 2.824432 2.898109 3.503592 1.104798 2.778764 7.922550 7.379606 4.902440 6.268480 6.380835 4.845561 6.117957 4.549609 4.994023 2.311674 3.824549 3.752244 4.394199 1.791846 1.787190 0.000000 3.356763 2.206672 6.650258 8.036442 6.095816 4.751659 2.781614 3.577684 3.516284 2.787222 1.104522 9.106394 8.705246 6.027664 6.908847 8.020897 6.204891 6.902212 4.824054 4.953139 3.768334 4.378964 3.812381 3.827732 3.811423 3.125591 2.584385 0.000000 2.726453 2.231227 6.698076 8.148817 6.459879 5.106751 2.812483 4.051372 2.816698 3.512229 1.107028 9.236856 8.586762 6.023234 6.707425 8.343027 6.821754 7.256787 5.428150 4.951734 4.576349 3.828509 3.177311 2.619137 4.392017 3.766089 3.816368 1.784237 0.000000 4.024519 2.201594 7.322837 8.626881 7.105252 5.915282 3.495369 4.564543 2.785646 2.747536 1.105779 9.870984 9.010605 6.494868 7.560650 8.617263 7.214554 8.032202 6.237044 6.046209 4.686384 3.811399 2.583693 3.127124 3.769327 2.505896 3.097227 1.793945 1.783920 0.000000 6.642097 7.908401 2.826724 2.195711 3.528989 4.799659 6.643985 5.825394 8.058013 8.229354 9.168859 1.107766 2.826451 3.808821 2.604285 3.094896 4.087213 3.127753 5.413530 4.744912 6.176335 7.325663 9.053356 8.177139 7.562149 9.226401 8.408172 9.320261 9.270082 10.075203 0.000000 7.769106 8.588863 3.537282 2.201957 4.170889 5.674072 7.475892 6.510341 8.766352 8.599394 9.958469 1.106470 2.760817 4.360609 3.815095 2.532396 4.271557 3.899948 6.232837 5.920998 6.569305 7.935003 9.663589 9.077822 7.780529 9.544271 8.734314 10.077629 10.233275 10.782835 1.788684 0.000000 6.773072 7.759769 2.859497 2.212879 2.860741 4.331153 6.494747 5.398300 8.209910 7.829186 8.986580 1.104872 3.516600 3.883558 3.196143 2.513546 3.026992 2.299815 4.692526 4.642564 5.517318 7.549113 9.173667 8.509528 7.164490 8.861785 7.795595 8.954212 9.246954 9.895637 1.788688 1.785362 0.000000 6.248309 7.078578 2.816567 2.196483 4.296782 5.318227 6.178759 5.734050 6.753243 7.397613 8.500255 2.812783 1.107575 3.056483 2.627191 3.096338 4.783994 4.576988 6.282462 5.229274 6.042894 5.819246 7.612267 6.881125 6.604913 8.211911 7.899932 8.938587 8.621660 9.223441 2.645963 3.124095 3.846171 0.000000 7.428260 7.833418 3.520003 2.206694 4.796401 6.081079 7.056175 6.405020 7.609304 7.806365 9.341236 2.783939 1.106393 3.732686 3.829507 2.524919 4.895506 5.081755 6.949791 6.284692 6.418145 6.605781 8.358658 7.957369 6.859683 8.573800 8.230707 9.707982 9.646320 9.992458 3.176900 2.543136 3.791325 1.788163 0.000000 6.035725 6.214112 2.787779 2.205350 4.208455 5.172557 5.601606 5.160423 5.868760 6.237177 7.741096 3.514180 1.106458 2.481743 3.168089 2.521174 4.365345 4.836862 6.171501 5.364730 5.202245 4.840117 6.586082 6.247756 5.309699 6.950153 6.793051 8.205450 8.057063 8.329052 3.845621 3.782086 4.382299 1.787802 1.790230 0.000000 0.987890 2.470660 5.047060 6.529441 5.075762 3.866414 1.995663 3.205010 2.606481 3.985586 2.730662 7.520188 6.882145 4.484619 4.813316 6.952593 5.711835 5.798518 4.485547 3.380551 4.095353 3.128245 3.538260 2.059050 4.404411 4.620352 4.457918 3.330246 2.198857 3.616200 7.392756 8.534759 7.645354 6.740871 7.979445 6.485061 0.000000 1.3441627 0.2988583 0.2788323 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39126 LenC2= 7338 LenP2D= 23837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.02D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.681141345185 -545.808495285978 -0.127353940793 -546.100847954215 -0.292352668238 -546.100902657058 -0.000054702843 -546.117125739779 -0.016223082721 -546.117817815670 -0.000692075891 -546.117845231654 -0.000027415984 -546.117848383607 -0.000003151953 -546.117875263106 -0.000026879499 -546.117875468274 -0.000000205168 -546.117875463557 0.000000004717 -546.117875476634 -0.000000013076 -546.117875478030 -0.000000001396 -546.117875478161 -0.000000000131 -546.117875478163 -0.000000000002 -546.117875478169 -0.000000000006 -546.117875478 16 5.437450472464e+02 -2.958288998047e+03 1.023865406701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 983040000 MDV= 856017843 LenX= 856017843 LenY= 855985718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.83329967e-01 4.47091401e-01 1.88375072e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009637483 -0.005089594 -0.013641345 0.001263506 0.001383110 0.010384027 -0.004113331 0.001927717 0.005301416 -0.001512229 -0.005459010 -0.007627937 0.001561688 0.001887514 -0.002119616 0.005401353 0.000747355 -0.002425602 0.014744577 0.002044718 0.015565830 -0.010348539 -0.010062742 0.003297088 -0.005447017 0.004418275 0.003279645 0.001989583 0.005230481 0.002592829 -0.003729773 -0.009677071 -0.003282910 -0.008569064 -0.000252074 0.005110299 0.004196686 0.001758022 0.001988449 0.007822273 0.002776236 0.001719776 0.000080689 0.000642377 -0.007805933 0.000428134 -0.000710278 0.008820818 -0.000735941 -0.000174306 0.008578835 -0.007402343 -0.003148178 -0.001632243 -0.000065554 -0.008617476 0.003122662 0.001943906 0.001974746 -0.006044951 0.004334304 0.003680194 0.005055003 -0.005516739 0.001880052 0.001127036 0.005455753 0.002057022 0.001862294 0.000153271 0.001374871 -0.007895709 -0.005740921 0.000191395 0.001511179 0.005557362 0.003970601 -0.000407439 -0.001170577 -0.005465100 0.000279118 0.001024773 -0.005896469 0.001091479 0.001845960 0.000342304 -0.008541366 0.002292795 0.004767823 0.002386214 0.001658166 -0.001215468 -0.007086955 -0.007150818 0.003031635 0.000128705 0.000503594 -0.006967313 0.001499362 0.000028728 0.000235755 -0.007505738 -0.006386184 0.002688223 0.001652554 0.005172727 0.006093644 0.001384047 0.010066684 0.007631008 -0.011720922 0.015565830 0.005367273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -546.126202994505 -546.126285060363 -0.000082065858 -546.126284941738 0.000000118625 -546.126116062191 0.000168879547 -546.126116242814 -0.000000180623 -546.126116261656 -0.000000018842 -546.126116317853 -0.000000056198 -546.126116318211 -0.000000000358 -546.126116318543 -0.000000000332 -546.126116318574 -0.000000000031 -546.126116319 10 5.430743463442e+02 -2.928920029179e+03 1.009588894093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 983040000 MDV= 856017843 LenX= 856017843 LenY= 855985718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13231 0.85944 0.94595 0.90719 1.19957 1.23215 1.01917 0.41613 0.46093 0.28009 1.17439 0.81402 0.72511 0.50793 0.85085 0.84857 0.86499 0.03900 0.03102 0.05434 1.17432 0.81421 0.72478 0.62196 0.88128 0.87393 0.89509 0.10286 0.09416 0.17781 1.17436 0.81418 0.72513 0.54280 0.85398 0.84884 0.89591 0.02734 -0.00790 0.13996 1.17432 0.81422 0.72430 0.62890 0.86896 0.87847 0.89879 0.11516 0.12196 0.17639 1.17426 0.81419 0.72033 0.67696 0.84981 0.89480 0.92522 0.07670 0.15553 0.17974 1.17454 0.81391 0.76732 0.34516 0.90857 0.85952 0.72497 0.03417 0.11899 -0.03745 1.17433 0.81412 0.73949 0.52274 0.86610 0.83535 0.91756 0.08841 0.21418 0.16141 1.17428 0.81426 0.72452 0.69914 0.92829 0.86571 0.90003 0.24875 0.14198 0.19261 1.17426 0.81425 0.72441 0.71278 0.92321 0.92342 0.85714 0.23293 0.23394 0.13621 1.17428 0.81427 0.72472 0.69446 0.86669 0.91639 0.91143 0.15166 0.21707 0.21098 1.17427 0.81434 0.72556 0.69186 0.88512 0.90520 0.90823 0.17460 0.20941 0.22670 1.17428 0.81430 0.72541 0.69504 0.91292 0.87315 0.90988 0.23374 0.15108 0.22635 0.51371 0.27685 0.51241 0.30303 0.51644 0.29829 0.51412 0.30527 0.51630 0.27407 0.51095 0.29090 0.51062 0.25216 0.51714 0.24247 0.50953 0.25551 0.51022 0.26894 0.51340 0.29809 0.51063 0.26723 0.51107 0.27902 0.51070 0.26680 0.50961 0.25703 0.51258 0.29266 0.51053 0.27399 0.50993 0.28691 0.51140 0.28128 0.51317 0.26453 0.51012 0.28436 0.51154 0.27935 0.51174 0.27781 0.48787 0.17164 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.452919 0.089777 -0.360402 -0.014589 -0.401476 -0.467532 0.290306 -0.333685 -0.689572 -0.732555 -0.681949 -0.715287 -0.716165 0.209441 0.184554 0.185270 0.180605 0.209636 0.198146 0.237218 0.240395 0.234954 0.220833 0.188503 0.222133 0.209909 0.222497 0.233367 0.194760 0.215479 0.203157 0.207326 0.222296 0.205520 0.209107 0.210450 0.340493 0.00000 7.23984880e-01 5.28508789e-01 2.23753581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8402 1.3433 0.5687 2.3483 -78.1041 -85.5658 -82.8718 4.2557 -1.4785 -2.0871 4.0765 -3.3852 -0.6913 4.2557 -1.4785 -2.0871 41.8919 -12.7520 -8.4244 3.1571 6.8655 -6.6736 9.3750 1.0392 2.9901 -4.5777 -4543.3339 -833.6319 -443.3365 -1.3803 -16.6337 -3.0420 -22.2589 -10.0240 -39.0021 -907.5725 -803.8025 -220.3561 -5.5170 11.3707 0.6653 0 -546.1261163 7.911E-9 1.729E-5 3.0307478,-2.51682,-0.5139279,3.163999,-1.0992534,-1.5517428 C01 [X(C12H24O1)] 0.7239849 0.5285088 0.2237536 @ -0.000012411 -0.000054311 -0.000015956 0.000031058 -0.000033186 0.000045264 0.000017154 -0.000012182 0.000008717 -0.000025977 -0.000020538 0.000000981 -0.000001553 0.000037560 -0.000037637 0.000002884 -0.000001130 0.000005615 0.000007719 0.000015321 -0.000004446 -0.000063147 -0.000018281 0.000017226 -0.000051754 0.000028959 -0.000004659 0.000030683 0.000013001 -0.000000409 -0.000006385 0.000032820 -0.000025972 -0.000010557 0.000011315 0.000016062 0.000007056 0.000012068 0.000004467 -0.000002333 0.000000699 -0.000000370 0.000013189 0.000008322 -0.000009636 0.000012627 0.000010485 0.000014383 0.000002671 -0.000003184 -0.000002769 -0.000008786 -0.000017769 -0.000009274 -0.000021140 -0.000001182 0.000007708 0.000013068 0.000010569 0.000002205 0.000024500 0.000003760 -0.000001029 0.000006063 -0.000006457 0.000014221 0.000006225 -0.000010286 -0.000008428 0.000031724 0.000010844 0.000009174 -0.000016265 -0.000013629 -0.000005799 -0.000008512 -0.000015053 0.000000658 -0.000002148 0.000009062 0.000017858 -0.000014051 -0.000004576 0.000001649 -0.000013841 -0.000013475 0.000005079 0.000012029 0.000000479 0.000012831 -0.000002559 -0.000006696 -0.000008089 0.000014400 -0.000000754 -0.000014456 0.000004742 0.000008381 -0.000009087 0.000005107 0.000000133 -0.000010654 0.000000675 -0.000001291 -0.000010108 -0.000003161 -0.000008110 0.000009481 0.000021009 0.000028313 -0.000014802 160.12779999999998 AuxInfo=1/0/N:12,13,9,10,11,5,6,3,8,4,7,2,1/E:(1,2)(3,4,5)/CRV:9.3,11.3/rA:37OCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s2;s6s7;s2;s2;s2;s4;s4;s3;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000175560 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,9,10,11,5,6,3,8,4,7,2,1/E:(1,2)(3,4,5)/CRV:9.3,11.3/rA:37OCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s2;s6s7;s2;s2;s2;s4;s4;s3;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7438.inp" -scrdir="/scratch/" chk=000175560-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000175560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000289 0.000075 0.071514 0.019799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008661e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.1306528670 178 408 178 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,9,10,11,5,6,3,8,4,7,2,1/E:(1,2)(3,4,5)/CRV:9.3,11.3/rA:37OCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s2;s6s7;s2;s2;s2;s4;s4;s3;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.503060 0.000000 4.280837 5.135851 0.000000 5.805954 6.427899 1.551980 0.000000 4.151574 5.035053 1.545298 2.609856 0.000000 2.889650 4.009482 2.585059 3.987563 1.554377 0.000000 1.425561 1.538202 3.965109 5.400972 3.715355 2.552632 0.000000 2.381305 2.598560 3.159990 4.533468 2.560042 1.514912 1.359988 0.000000 3.002877 1.561828 5.396472 6.575254 5.723146 4.913239 2.532125 3.648900 0.000000 3.848063 1.547970 5.405003 6.469778 5.218750 4.462574 2.550376 2.951203 2.522889 0.000000 3.009038 1.560633 6.463798 7.840413 6.166695 4.898639 2.530724 3.631549 2.545836 2.524952 0.000000 6.729415 7.685922 2.574493 1.548303 3.161310 4.624154 6.495374 5.538624 7.926952 7.802711 9.004396 0.000000 6.332120 6.840101 2.546445 1.547672 3.952962 5.118435 6.013106 5.422324 6.630544 6.933453 8.324886 2.541142 0.000000 3.833943 4.293983 1.109257 2.180564 2.167503 2.744802 3.339077 2.746055 4.421392 4.523266 5.723519 3.520131 2.704860 0.000000 4.100754 5.424881 1.111066 2.183138 2.179786 2.858596 4.164577 3.605121 5.544844 5.971202 6.655645 2.807219 2.811796 1.775417 0.000000 6.212005 6.457443 2.165893 1.112075 2.799400 4.210764 5.562123 4.572107 6.720390 6.234386 7.892882 2.166661 2.167262 2.527993 3.085092 0.000000 4.808647 5.192448 2.180304 2.795040 1.111204 2.188633 4.069593 2.771041 5.989463 5.043445 6.357001 3.435473 4.195931 2.565889 3.094387 2.525698 0.000000 4.848371 6.019078 2.187980 2.910646 1.107881 2.177638 4.617088 3.491079 6.728091 6.265868 7.045949 2.877111 4.345504 3.088249 2.501633 3.216128 1.778180 0.000000 3.512895 4.570594 3.521210 4.781048 2.177231 1.111163 3.189557 2.153836 5.686857 4.929319 5.205288 5.204519 6.049284 3.791757 3.805860 4.898783 2.546567 2.423522 0.000000 2.424111 4.207913 2.804382 4.297119 2.192963 1.105205 2.671000 2.152366 4.915593 4.992115 4.984154 4.824666 5.261923 3.015644 2.630354 4.767916 3.104368 2.556974 1.776550 0.000000 3.375804 2.819990 3.489983 4.613557 2.836067 2.234057 2.110026 1.095531 3.946801 2.554214 3.913357 5.699544 5.537693 3.006081 4.195689 4.385886 2.599143 3.821239 2.651088 3.116726 0.000000 3.321746 2.210184 4.721988 5.751370 5.285569 4.760902 2.770065 3.597971 1.104603 2.803282 3.517292 7.164829 5.662755 3.675572 4.918780 5.899078 5.532971 6.316633 5.668159 4.810491 3.827861 0.000000 4.028472 2.200567 6.377033 7.465960 6.707659 5.920796 3.494811 4.569707 1.105449 2.727624 2.799869 8.873333 7.438523 5.355175 6.584932 7.525501 6.873118 7.741391 6.642585 5.987750 4.699548 1.794118 0.000000 2.748967 2.237498 5.678956 6.936642 6.062088 5.156728 2.840017 4.097386 1.108285 3.513355 2.802504 8.194970 6.934610 4.796486 5.609509 7.242030 6.504687 6.977832 5.938407 4.917782 4.631343 1.786818 1.778064 0.000000 4.160736 2.205981 4.773876 5.661433 4.766481 4.332015 2.824008 2.911250 2.778460 1.104957 3.505665 7.063177 6.049695 3.836475 5.452196 5.350798 4.501291 5.857763 4.936127 4.943365 2.349437 2.604339 3.071792 3.827464 0.000000 4.672814 2.184353 6.406525 7.404460 6.303839 5.561205 3.504140 4.047285 2.744914 1.105518 2.747702 8.789985 7.740668 5.464544 6.960206 7.134984 6.098009 7.360908 6.013586 6.048917 3.640781 3.148086 2.483887 3.754485 1.788439 0.000000 4.165323 2.204669 5.632475 6.701978 5.143750 4.323020 2.824432 2.898109 3.503592 1.104798 2.778765 7.922549 7.379606 4.902440 6.268480 6.380835 4.845561 6.117956 4.549609 4.994024 2.311674 3.824549 3.752245 4.394199 1.791846 1.787189 0.000000 3.356763 2.206673 6.650258 8.036442 6.095817 4.751659 2.781614 3.577684 3.516284 2.787222 1.104521 9.106394 8.705247 6.027664 6.908848 8.020897 6.204891 6.902211 4.824053 4.953139 3.768334 4.378964 3.812381 3.827733 3.811423 3.125591 2.584385 0.000000 2.726453 2.231227 6.698075 8.148817 6.459880 5.106751 2.812483 4.051371 2.816698 3.512229 1.107028 9.236855 8.586762 6.023233 6.707425 8.343027 6.821753 7.256787 5.428149 4.951734 4.576349 3.828508 3.177310 2.619137 4.392016 3.766088 3.816368 1.784237 0.000000 4.024520 2.201595 7.322837 8.626882 7.105253 5.915283 3.495370 4.564543 2.785647 2.747537 1.105779 9.870984 9.010606 6.494869 7.560651 8.617264 7.214554 8.032202 6.237044 6.046209 4.686384 3.811399 2.583694 3.127124 3.769327 2.505896 3.097227 1.793946 1.783920 0.000000 6.642097 7.908401 2.826724 2.195711 3.528989 4.799659 6.643986 5.825394 8.058013 8.229354 9.168860 1.107766 2.826450 3.808821 2.604285 3.094896 4.087213 3.127754 5.413531 4.744912 6.176336 7.325663 9.053357 8.177139 7.562150 9.226401 8.408172 9.320261 9.270082 10.075204 0.000000 7.769105 8.588862 3.537282 2.201957 4.170889 5.674071 7.475892 6.510341 8.766351 8.599394 9.958469 1.106470 2.760817 4.360609 3.815095 2.532396 4.271557 3.899948 6.232837 5.920998 6.569305 7.935003 9.663589 9.077821 7.780529 9.544271 8.734314 10.077629 10.233275 10.782835 1.788684 0.000000 6.773072 7.759769 2.859497 2.212878 2.860740 4.331152 6.494747 5.398300 8.209910 7.829185 8.986580 1.104871 3.516599 3.883557 3.196142 2.513546 3.026992 2.299816 4.692526 4.642564 5.517317 7.549112 9.173667 8.509528 7.164490 8.861785 7.795595 8.954212 9.246954 9.895637 1.788688 1.785361 0.000000 6.248309 7.078578 2.816567 2.196483 4.296782 5.318227 6.178759 5.734050 6.753243 7.397613 8.500256 2.812783 1.107574 3.056483 2.627191 3.096337 4.783994 4.576989 6.282462 5.229275 6.042894 5.819246 7.612267 6.881125 6.604913 8.211911 7.899932 8.938587 8.621659 9.223441 2.645963 3.124095 3.846170 0.000000 7.428260 7.833418 3.520004 2.206695 4.796402 6.081079 7.056174 6.405020 7.609304 7.806365 9.341237 2.783939 1.106393 3.732687 3.829507 2.524919 4.895506 5.081756 6.949792 6.284693 6.418145 6.605782 8.358659 7.957369 6.859683 8.573800 8.230707 9.707983 9.646320 9.992459 3.176900 2.543136 3.791325 1.788163 0.000000 6.035726 6.214112 2.787779 2.205351 4.208456 5.172557 5.601606 5.160424 5.868759 6.237177 7.741097 3.514181 1.106458 2.481743 3.168090 2.521174 4.365345 4.836862 6.171501 5.364731 5.202245 4.840117 6.586082 6.247756 5.309699 6.950153 6.793051 8.205450 8.057063 8.329053 3.845621 3.782086 4.382299 1.787802 1.790231 0.000000 0.987890 2.470660 5.047059 6.529442 5.075763 3.866414 1.995663 3.205009 2.606482 3.985586 2.730662 7.520187 6.882145 4.484618 4.813316 6.952592 5.711834 5.798518 4.485546 3.380551 4.095353 3.128244 3.538260 2.059050 4.404411 4.620351 4.457918 3.330247 2.198857 3.616201 7.392756 8.534759 7.645353 6.740870 7.979445 6.485061 0.000000 C12H24O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,9,10,11,5,6,3,8,4,7,2,1/E:(1,2)(3,4,5)/CRV:9.3,11.3/rA:37OCCCCCC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s2;s6s7;s2;s2;s2;s4;s4;s3;s3;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3441626 0.2988583 0.2788323 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 39126 LenC2= 7338 LenP2D= 23837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.02D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -545.714157639603 -545.832256984973 -0.118099345370 -546.107914964974 -0.275657980001 -546.109246528653 -0.001331563679 -546.125084113359 -0.015837584706 -546.125874702059 -0.000790588700 -546.125910877308 -0.000036175249 -546.125914327424 -0.000003450116 -546.125918804641 -0.000004477217 -546.125919043998 -0.000000239357 -546.125919035265 0.000000008733 -546.125919058150 -0.000000022885 -546.125919061759 -0.000000003609 -546.125919061966 -0.000000000206 -546.125919061968 -0.000000000003 -546.125919061969 -0.000000000001 -546.125919062 16 5.430752862042e+02 -2.928921146407e+03 1.009589288274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890042. IVT= 116116 IEndB= 116116 NGot= 939524096 MDV= 812501635 LenX= 812501635 LenY= 812469510 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784603. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.55D-15 1.00D-09 XBig12= 1.49D+02 6.86D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.55D-15 1.00D-09 XBig12= 2.21D+01 1.53D+00. 111 vectors produced by pass 2 Test12= 6.55D-15 1.00D-09 XBig12= 5.69D-02 2.36D-02. 111 vectors produced by pass 3 Test12= 6.55D-15 1.00D-09 XBig12= 5.92D-06 1.73D-04. 42 vectors produced by pass 4 Test12= 6.55D-15 1.00D-09 XBig12= 3.08D-10 2.13D-06. 3 vectors produced by pass 5 Test12= 6.55D-15 1.00D-09 XBig12= 1.26D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 489 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.577 8.793 125.813 -7.179 -2.950 119.767 224.983 20.749 195.784 -23.594 -5.944 217.091 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1875.700S 2017-09-21T10:21:31.000+02:00 -18.77296 -9.94207 -9.92812 -9.89396 -9.89056 -9.88866 -9.88657 -9.87733 -9.87686 -9.87523 -9.87123 -9.87043 -9.86962 -0.94780 -0.74746 -0.72231 -0.69544 -0.65069 -0.62362 -0.61908 -0.60043 -0.59201 -0.53768 -0.50411 -0.49881 -0.48305 -0.43331 -0.41092 -0.39877 -0.39541 -0.38962 -0.37913 -0.36204 -0.35897 -0.35464 -0.34683 -0.33831 -0.33467 -0.32521 -0.32393 -0.30951 -0.30845 -0.30514 -0.29522 -0.28861 -0.28281 -0.27819 -0.26699 -0.26032 -0.25791 -0.25575 -0.17311 0.00843 0.03140 0.08787 0.09829 0.10462 0.10783 0.11444 0.11582 0.11853 0.12619 0.12980 0.13275 0.14319 0.15029 0.15343 0.15720 0.15875 0.16561 0.16917 0.17138 0.17587 0.17788 0.17979 0.19851 0.20060 0.20505 0.20586 0.21141 0.22059 0.22431 0.22835 0.23427 0.23552 0.24351 0.26249 0.26814 0.27941 0.28321 0.29038 0.29186 0.29622 0.30361 0.31182 0.32609 0.33292 0.34216 0.34743 0.35771 0.36088 0.37464 0.38030 0.38609 0.38943 0.40556 0.41360 0.41730 0.42390 0.44361 0.45842 0.46993 0.47225 0.48587 0.50016 0.51441 0.52486 0.53764 0.54095 0.57516 0.58451 0.62101 0.63031 0.67233 0.72356 0.73329 0.75298 0.77912 0.83726 0.87306 0.88953 0.92603 0.94088 0.95232 0.96211 0.96980 0.98883 0.99554 1.01898 1.04764 1.05364 1.06460 1.07058 1.08368 1.08590 1.09970 1.11282 1.12537 1.12751 1.13777 1.14912 1.16481 1.17246 1.18328 1.23011 1.23547 1.25708 1.27204 1.28194 1.29668 1.33531 1.38843 1.44149 1.47206 1.76397 22.41314 22.50657 22.57280 22.60316 22.62443 22.63791 22.64697 22.66379 22.68052 22.69314 22.70062 22.75728 41.54925 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.452938 0.090243 -0.360510 -0.014144 -0.401280 -0.467368 0.290190 -0.333749 -0.689699 -0.732260 -0.681983 -0.715322 -0.716169 0.209426 0.184519 0.185147 0.180528 0.209577 0.198093 0.237173 0.240342 0.234934 0.220801 0.188455 0.222059 0.209858 0.222418 0.233342 0.194693 0.215439 0.203128 0.207313 0.222243 0.205481 0.209107 0.210421 0.340491 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.112447 0.090243 0.033435 0.171004 -0.011175 -0.032101 0.290190 -0.093407 -0.045510 -0.077926 -0.038508 -0.082638 -0.091160 0.00000 7.26739309e-01 5.51556713e-01 1.43529636e-01 1.61577174e+02 8.79313738e+00 1.25813397e+02 -7.17944923e+00 -2.95021372e+00 1.19766830e+02 -30.6579 -29.9569 -17.4851 -9.2313 -0.0004 -0.0004 0.0001 28.9328 31.8427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.2830 28.5018 31.7009 45.4289 98.8041 131.4708 137.3356 164.8336 188.7395 201.7147 207.0983 222.9038 238.3957 251.8284 270.8513 282.0484 310.0313 325.4703 352.5009 356.5644 369.4858 403.6671 429.8840 458.4461 493.7649 535.0059 637.7637 725.7418 748.7451 794.2602 810.1761 842.5292 869.2963 907.4324 911.1642 911.5257 930.5816 940.8699 951.8060 959.8306 991.3323 1013.8846 1015.9911 1030.1702 1058.7798 1082.4640 1121.3811 1156.0013 1172.7595 1189.2287 1199.7985 1205.2611 1210.0247 1220.7809 1261.8178 1275.9957 1280.8731 1295.6895 1319.8978 1328.5646 1339.6183 1352.7319 1373.1792 1377.8079 1378.5793 1389.9764 1404.9401 1454.5538 1457.6276 1459.2708 1463.9608 1465.5347 1468.6325 1469.1896 1473.3531 1478.3123 1480.0423 1481.8786 1488.4801 1493.1774 1706.0300 2946.1725 2948.1348 2955.6887 2961.7570 2963.2727 2965.7479 2967.8591 2971.9237 2980.0518 3000.7542 3028.0950 3049.6048 3052.2128 3054.8145 3061.4196 3062.1589 3064.5557 3070.9752 3074.4956 3079.6927 3084.5516 3087.4719 3139.1490 3594.3444 2.9752 2.5247 3.4712 3.2964 2.3362 1.9258 2.0169 1.7639 1.8053 1.4028 1.1069 1.0484 1.1358 1.8318 1.1883 2.7193 2.0504 2.9453 2.2435 2.6955 2.3995 2.4781 2.0233 2.7819 2.6242 2.6914 4.4581 2.7829 1.3424 1.5663 1.9345 2.3358 2.1128 1.3960 1.7764 1.3895 1.6135 1.2142 1.4334 1.8085 1.9192 1.3860 1.5961 1.7284 2.0377 2.3571 1.9475 2.1175 1.7338 1.4674 2.5365 1.6559 1.3654 2.8400 1.5827 1.2453 1.6891 1.3993 1.4064 1.4516 1.4842 1.5306 1.2190 1.1885 1.2086 1.2184 1.1998 1.0720 1.0528 1.0474 1.0764 1.0551 1.0471 1.0699 1.0823 1.0527 1.0524 1.0532 1.0507 1.0646 7.0102 1.0709 1.0680 1.0674 1.0644 1.0363 1.0373 1.0365 1.0359 1.0357 1.0965 1.1015 1.0936 1.0963 1.0993 1.0981 1.0992 1.0990 1.0986 1.0994 1.1008 1.1000 1.0999 1.0895 1.0656 0.0016 0.0012 0.0021 0.0040 0.0134 0.0196 0.0224 0.0282 0.0379 0.0336 0.0280 0.0307 0.0380 0.0684 0.0514 0.1275 0.1161 0.1838 0.1642 0.2019 0.1930 0.2379 0.2203 0.3445 0.3770 0.4539 1.0684 0.8636 0.4434 0.5822 0.7481 0.9769 0.9407 0.6773 0.8689 0.6802 0.8232 0.6333 0.7651 0.9816 1.1113 0.8394 0.9707 1.0807 1.3459 1.6273 1.4429 1.6672 1.4050 1.2228 2.1513 1.4173 1.1779 2.4937 1.4847 1.1946 1.6327 1.3841 1.4436 1.5096 1.5693 1.6502 1.3543 1.3293 1.3533 1.3870 1.3953 1.3363 1.3180 1.3141 1.3592 1.3352 1.3306 1.3606 1.3842 1.3554 1.3583 1.3627 1.3716 1.3984 12.0213 5.4767 5.4689 5.4941 5.5014 5.3615 5.3756 5.3790 5.3906 5.4192 5.8173 5.9507 5.9924 6.0176 6.0443 6.0637 6.0727 6.0813 6.1044 6.1231 6.1516 6.1664 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